butyl 2-[2-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate

C15H22N2O4S2 — CID 67082717

IUPACbutyl 2-[2-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
SMILESCCCCOC(=O)c1csc(SCCN2C(=O)CC[C@@H]2CO)n1
InChIInChI=1S/C15H22N2O4S2/c1-2-3-7-21-14(20)12-10-23-15(16-12)22-8-6-17-11(9-18)4-5-13(17)19/h10-11,18H,2-9H2,1H3/t11-/m1/s1
InChIKeyFTAGTVSCVZIWLA-LLVKDONJSA-N
MW358.49 g/mol
LogP2.18
Rot. Bonds9

About butyl 2-[2-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate

butyl 2-[2-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate (PubChem CID 67082717) has the molecular formula C15H22N2O4S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is butyl 2-[2-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-[2-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
PubChem CID67082717
Molecular FormulaC15H22N2O4S2
Molecular Weight358.49 g/mol
Exact Mass358.10
IUPAC Namebutyl 2-[2-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
SMILESCCCCOC(=O)c1csc(SCCN2C(=O)CC[C@@H]2CO)n1
InChIInChI=1S/C15H22N2O4S2/c1-2-3-7-21-14(20)12-10-23-15(16-12)22-8-6-17-11(9-18)4-5-13(17)19/h10-11,18H,2-9H2,1H3/t11-/m1/s1
InChIKeyFTAGTVSCVZIWLA-LLVKDONJSA-N
XLogP2.18
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of butyl 2-[2-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate (CID 67082717) is butyl 2-[2-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for butyl 2-[2-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for butyl 2-[2-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate is CCCCOC(=O)c1csc(SCCN2C(=O)CC[C@@H]2CO)n1.
What is the InChIKey of butyl 2-[2-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The InChIKey is FTAGTVSCVZIWLA-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22N2O4S2/c1-2-3-7-21-14(20)12-10-23-15(16-12)22-8-6-17-11(9-18)4-5-13(17)19/h10-11,18H,2-9H2,1H3/t11-/m1/s1.
What are the key properties of butyl 2-[2-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
butyl 2-[2-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate has a molecular weight of 358.49 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 67082717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).